ethyl 2-methyl-6-[[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]carbamoyl]pyridine-3-carboxylate

C20H19N5O5 — CID 55633271

IUPACethyl 2-methyl-6-[[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]carbamoyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(C(=O)Nc2cc(C)nn2-c2ccc([N+](=O)[O-])cc2)nc1C
InChIInChI=1S/C20H19N5O5/c1-4-30-20(27)16-9-10-17(21-13(16)3)19(26)22-18-11-12(2)23-24(18)14-5-7-15(8-6-14)25(28)29/h5-11H,4H2,1-3H3,(H,22,26)
InChIKeyPVUDCIGKKZZIDD-UHFFFAOYSA-N
MW409.40 g/mol
LogP3.22
Rot. Bonds6

About ethyl 2-methyl-6-[[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]carbamoyl]pyridine-3-carboxylate

ethyl 2-methyl-6-[[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]carbamoyl]pyridine-3-carboxylate (PubChem CID 55633271) has the molecular formula C20H19N5O5 and a molecular weight of 409.40 g/mol. Its IUPAC name is ethyl 2-methyl-6-[[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]carbamoyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-6-[[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]carbamoyl]pyridine-3-carboxylate
PubChem CID55633271
Molecular FormulaC20H19N5O5
Molecular Weight409.40 g/mol
Exact Mass409.14
IUPAC Nameethyl 2-methyl-6-[[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]carbamoyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(C(=O)Nc2cc(C)nn2-c2ccc([N+](=O)[O-])cc2)nc1C
InChIInChI=1S/C20H19N5O5/c1-4-30-20(27)16-9-10-17(21-13(16)3)19(26)22-18-11-12(2)23-24(18)14-5-7-15(8-6-14)25(28)29/h5-11H,4H2,1-3H3,(H,22,26)
InChIKeyPVUDCIGKKZZIDD-UHFFFAOYSA-N
XLogP3.22
TPSA129.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
CID 55520199
3,5-dimethyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
CID 55520402
4-bromo-2-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
CID 112845068
1,3,6-trimethyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]pyrazolo[3,4-b]pyridine-4-carboxamide
CID 55520418
[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 7718513
2-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]quinoline-4-carboxamide
CID 55507906
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 55668470
5-(diethylsulfamoyl)-2-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
CID 55519998
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-(pyrazol-1-ylmethyl)benzamide
CID 55520417
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-(trifluoromethyl)benzamide
CID 55508208
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-methylsulfanylbenzamide
CID 78837818
5-chloro-3-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 55508147

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-6-[[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]carbamoyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-methyl-6-[[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]carbamoyl]pyridine-3-carboxylate (CID 55633271) is ethyl 2-methyl-6-[[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]carbamoyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-6-[[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]carbamoyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-6-[[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]carbamoyl]pyridine-3-carboxylate is CCOC(=O)c1ccc(C(=O)Nc2cc(C)nn2-c2ccc([N+](=O)[O-])cc2)nc1C.
What is the InChIKey of ethyl 2-methyl-6-[[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]carbamoyl]pyridine-3-carboxylate?
The InChIKey is PVUDCIGKKZZIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O5/c1-4-30-20(27)16-9-10-17(21-13(16)3)19(26)22-18-11-12(2)23-24(18)14-5-7-15(8-6-14)25(28)29/h5-11H,4H2,1-3H3,(H,22,26).
What are the key properties of ethyl 2-methyl-6-[[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]carbamoyl]pyridine-3-carboxylate?
ethyl 2-methyl-6-[[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]carbamoyl]pyridine-3-carboxylate has a molecular weight of 409.40 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-6-[[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]carbamoyl]pyridine-3-carboxylate is sourced from PubChem (CID 55633271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).